Accuracy

phenyl formate   1122 Phenyl formate

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    #  Species Formula
  1112 t-Butyl acetateC6H12O2
  1113 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1114 1,1-Diethoxy ethaneC6H14O2
  1115 1,1-Dimethoxy-butaneC6H14O2
  1116 1,2-Diethoxy ethaneC6H14O2
  1117 1,6-HexanediolC6H14O2
  1118 2,3-Dimethyl-2,3-butanediolC6H14O2
  1119 DihydoxyphenylboraneH7BC6O2
  1120 3-(2-Furanyl)-2-propenalC7H6O2
  1121 Benzoic acidC7H6O2
  1122 Phenyl formate C7H6O2
  1123 TropoloneC7H6O2
  1124 3-Methyl-1,2-benzenediolC7H8O2
  1125 4-Methyl 1,2-BenzenediolC7H8O2
  1126 Ethyl 2-methylene-3-butenoateC7H10O2
  1127 Ethyl 2-pentynoateC7H10O2
  1128 Ethyl 3-pentynoateC7H10O2
  1129 Ethyl 4-pentynoateC7H10O2
  1130 3,5-HeptanedioneC7H12O2
  1131 3-Ethyl-2,4-pentanedioneC7H12O2
  1132 5-Methyl-2,4-hexanedioneC7H12O2


ΔHf: -51.5 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Phenyl formate
 H=-51.55 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39456450 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39354739 +1  120.4300803 +1    0.0000000 +0     2     1     0
  C     1.39648404 +1  120.3436613 +1   -0.2286862 +1     3     2     1
  C     1.39072347 +1  120.3214660 +1    0.5456951 +1     4     3     2
  C     1.39309617 +1  118.0830911 +1   -0.2982624 +1     1     2     3
  O     1.37326345 +1  122.3684978 +1  176.2658031 +1     6     1     2
  C     1.38194707 +1  118.3884325 +1   45.9994959 +1     7     6     1
  O     1.19697435 +1  115.6779259 +1 -177.7534327 +1     8     7     6
  H     1.08510130 +1  120.4374085 +1  178.3440373 +1     1     2     6
  H     1.08958290 +1  119.6502977 +1 -179.6107130 +1     2     1     3
  H     1.08787992 +1  119.9010558 +1 -179.7180716 +1     3     2     4
  H     1.08989815 +1  119.8596096 +1  179.9162591 +1     4     3     5
  H     1.08827582 +1  121.6827627 +1 -179.8114053 +1     5     4     3
  H     1.08773453 +1  116.3371290 +1 -178.9142019 +1     8     7     9